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MMsINC code: MMs02617362

Type: Ionized
Formula: C₁₇H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1CC(c2ccccc2C)C(C1)C(=O)[O-]

InChI:

InChI=1/C17H23NO4/c1-11-7-5-6-8-12(11)13-9-18(10-14(13)15(19)20)16(21)22-17(2,3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/p-1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7827 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -3.05503	SlogP: 1.69542	Reactive groups: 0

Topological Properties
Globularity: 0.120989	Sterimol/B1: 2.21901	Sterimol/B2: 3.36144	Sterimol/B3: 5.64603
Sterimol/B4: 6.4934	Sterimol/L: 15.6881

Surface and Volume Properties
Accessible surface: 556.178	Positive charged surface: 348.328	Negative charged surface: 207.85	Volume: 303.25
Hydrophobic surface: 411.051	Hydrophilic surface: 145.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02617361
PEPTECH-ZINC04241620